TITLE:
Atomistic Simulation of Undissociated 60° ; Basal Dislocation in Wurtzite GaN.
AUTHORS:
I. Belabbas, J. Chen, Ph. Komninou, G. Nouet
KEYWORDS:
Gallium Nitride; 60°Basal Dislocation; Core Structure; Energy; Tight-binding; SCC-DFTB
JOURNAL NAME:
Modeling and Numerical Simulation of Material Science,
Vol.3 No.4B,
October
28,
2013
ABSTRACT:
We have carried out computer atomistic simulations,
based on an efficient density functional based tight binding method, to
investigate the core configurations of the 60°basal dislocation in GaN wurtzite. Our energetic calculations, on the
undissociated dislocation, demonstrate that the glide configuration with
N polarity is the most energetically favorable over both the glide and the
shuffle sets.